5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate

C88H59Cl10N21O19 — CID 167586361

IUPAC5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc(=O)n(Cc3ccncc3)c2)c(Cl)c1.N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)c3)c(Cl)c2)c(=O)[nH]c1=O.Nc1cc(Cl)c(Oc2ccc(=O)n(Cc3ccncc3)c2)c(Cl)c1.O=c1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1Cc1ccncc1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c[nH]1
InChIInChI=1S/C23H18Cl2N6O5.C21H12Cl2N6O4.C17H11Cl2N3O4.C17H13Cl2N3O2.C10H5Cl2N3O4/c1-2-35-23(34)28-22(33)19(11-26)30-29-15-9-17(24)21(18(25)10-15)36-16-3-4-20(32)31(13-16)12-14-5-7-27-8-6-14;22-15-7-13(29-21(32)26-20(31)17(9-24)27-29)8-16(23)19(15)33-14-1-2-18(30)28(11-14)10-12-3-5-25-6-4-12;18-14-7-12(22(24)25)8-15(19)17(14)26-13-1-2-16(23)21(10-13)9-11-3-5-20-6-4-11;18-14-7-12(20)8-15(19)17(14)24-13-1-2-16(23)22(10-13)9-11-3-5-21-6-4-11;11-7-1-5(15(17)18)2-8(12)9(7)19-6-3-13-10(16)14-4-6/h3-10,13,29H,2,12H2,1H3,(H,28,33,34);1-8,11H,10H2,(H,26,31,32);1-8,10H,9H2;1-8,10H,9,20H2;1-4H,(H,13,14,16)
InChIKeyHVWUKQZAKTXJFE-UHFFFAOYSA-N
MW2069.10 g/mol
LogP17.50
Rot. Bonds25

About 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate

5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 167586361) has the molecular formula C88H59Cl10N21O19 and a molecular weight of 2069.10 g/mol. Its IUPAC name is 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Name5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID167586361
Molecular FormulaC88H59Cl10N21O19
Molecular Weight2069.10 g/mol
Exact Mass2063.12
IUPAC Name5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc(=O)n(Cc3ccncc3)c2)c(Cl)c1.N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)c3)c(Cl)c2)c(=O)[nH]c1=O.Nc1cc(Cl)c(Oc2ccc(=O)n(Cc3ccncc3)c2)c(Cl)c1.O=c1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1Cc1ccncc1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c[nH]1
InChIInChI=1S/C23H18Cl2N6O5.C21H12Cl2N6O4.C17H11Cl2N3O4.C17H13Cl2N3O2.C10H5Cl2N3O4/c1-2-35-23(34)28-22(33)19(11-26)30-29-15-9-17(24)21(18(25)10-15)36-16-3-4-20(32)31(13-16)12-14-5-7-27-8-6-14;22-15-7-13(29-21(32)26-20(31)17(9-24)27-29)8-16(23)19(15)33-14-1-2-18(30)28(11-14)10-12-3-5-25-6-4-12;18-14-7-12(22(24)25)8-15(19)17(14)26-13-1-2-16(23)21(10-13)9-11-3-5-20-6-4-11;18-14-7-12(20)8-15(19)17(14)24-13-1-2-16(23)22(10-13)9-11-3-5-21-6-4-11;11-7-1-5(15(17)18)2-8(12)9(7)19-6-3-13-10(16)14-4-6/h3-10,13,29H,2,12H2,1H3,(H,28,33,34);1-8,11H,10H2,(H,26,31,32);1-8,10H,9H2;1-8,10H,9,20H2;1-4H,(H,13,14,16)
InChIKeyHVWUKQZAKTXJFE-UHFFFAOYSA-N
XLogP17.50
TPSA538.88 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.10
LogP ≤ 517.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate (CID 167586361) is 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc(=O)n(Cc3ccncc3)c2)c(Cl)c1.N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccncc4)c3)c(Cl)c2)c(=O)[nH]c1=O.Nc1cc(Cl)c(Oc2ccc(=O)n(Cc3ccncc3)c2)c(Cl)c1.O=c1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cn1Cc1ccncc1.O=c1ncc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c[nH]1.
What is the InChIKey of 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is HVWUKQZAKTXJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6O5.C21H12Cl2N6O4.C17H11Cl2N3O4.C17H13Cl2N3O2.C10H5Cl2N3O4/c1-2-35-23(34)28-22(33)19(11-26)30-29-15-9-17(24)21(18(25)10-15)36-16-3-4-20(32)31(13-16)12-14-5-7-27-8-6-14;22-15-7-13(29-21(32)26-20(31)17(9-24)27-29)8-16(23)19(15)33-14-1-2-18(30)28(11-14)10-12-3-5-25-6-4-12;18-14-7-12(22(24)25)8-15(19)17(14)26-13-1-2-16(23)21(10-13)9-11-3-5-20-6-4-11;18-14-7-12(20)8-15(19)17(14)24-13-1-2-16(23)22(10-13)9-11-3-5-21-6-4-11;11-7-1-5(15(17)18)2-8(12)9(7)19-6-3-13-10(16)14-4-6/h3-10,13,29H,2,12H2,1H3,(H,28,33,34);1-8,11H,10H2,(H,26,31,32);1-8,10H,9H2;1-8,10H,9,20H2;1-4H,(H,13,14,16).
What are the key properties of 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate?
5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 2069.10 g/mol, XLogP of 17.50, 25 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2,6-dichlorophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1-(pyridin-4-ylmethyl)pyridin-2-one;5-(2,6-dichloro-4-nitrophenoxy)-1H-pyrimidin-2-one;2-[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(pyridin-4-ylmethyl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 167586361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).